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Computational studies on SAMs of {Mn-6} SMMs on Au(111): Do properties change upon grafting?


Totti, Federico; Rajaraman, Gopalan; Iannuzzi, Marcella; Sessoli, Roberta (2013). Computational studies on SAMs of {Mn-6} SMMs on Au(111): Do properties change upon grafting? Journal of Physical Chemistry C, 117(14):7186-7190.

Abstract

Single molecule magnets (SMM) adsorbed on surfaces as magnetic building blocks represent a hot topic of research in the area of molecular magnetism. Indeed, the understanding the properties of molecules on surface is extremely challenging as atomistic structures are not readily available. In this regard, theoretical studies as reliable tool to reproduce and predict the structure and the magnetic ground state of SMMs in the bulk phase and adsorbed on a surface, should be considered very appealing. In this framework, we report a periodic density functional (DF) study on two {Mn-6} SMM complexes of general formula Mn(III)(6)O-2(R-sao)(6)(O2C-th)(2)L], where HO2C-th=3-thiophene carboxylic acid, saoH(2) = salicylaldoxime, R = H and L = (EtOH)(4) (1) or R = Et and L = (EtOH)(4)(H2O)(2) (2), performed to ascertain the structure of their self-assembled monolayers (SAM) on the Au(111) surface. Their magnetic properties in vacuum and in the adsorbed state have also been computed and our results clearly demonstrate that the grafting process is expected to not be a smooth one as it alters their bulk structure and, consequently, their magnetic properties.

Abstract

Single molecule magnets (SMM) adsorbed on surfaces as magnetic building blocks represent a hot topic of research in the area of molecular magnetism. Indeed, the understanding the properties of molecules on surface is extremely challenging as atomistic structures are not readily available. In this regard, theoretical studies as reliable tool to reproduce and predict the structure and the magnetic ground state of SMMs in the bulk phase and adsorbed on a surface, should be considered very appealing. In this framework, we report a periodic density functional (DF) study on two {Mn-6} SMM complexes of general formula Mn(III)(6)O-2(R-sao)(6)(O2C-th)(2)L], where HO2C-th=3-thiophene carboxylic acid, saoH(2) = salicylaldoxime, R = H and L = (EtOH)(4) (1) or R = Et and L = (EtOH)(4)(H2O)(2) (2), performed to ascertain the structure of their self-assembled monolayers (SAM) on the Au(111) surface. Their magnetic properties in vacuum and in the adsorbed state have also been computed and our results clearly demonstrate that the grafting process is expected to not be a smooth one as it alters their bulk structure and, consequently, their magnetic properties.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2013
Deposited On:12 Nov 2013 14:34
Last Modified:05 Apr 2016 17:03
Publisher:American Chemical Society
ISSN:1932-7447
Additional Information:This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/jp4009916.
Publisher DOI:https://doi.org/10.1021/jp4009916

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